5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid

C18H31N5O9 — CID 19941721

IUPAC5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C18H31N5O9/c1-7(2)14(23-16(29)13(20)8(3)24)17(30)22-10(6-12(26)27)15(28)21-9(18(31)32)4-5-11(19)25/h7-10,13-14,24H,4-6,20H2,1-3H3,(H2,19,25)(H,21,28)(H,22,30)(H,23,29)(H,26,27)(H,31,32)
InChIKeyRUQXTXWIHSFPSP-UHFFFAOYSA-N
MW461.47 g/mol
LogP-3.37
Rot. Bonds14

About 5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid (PubChem CID 19941721) has the molecular formula C18H31N5O9 and a molecular weight of 461.47 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
PubChem CID19941721
Molecular FormulaC18H31N5O9
Molecular Weight461.47 g/mol
Exact Mass461.21
IUPAC Name5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C18H31N5O9/c1-7(2)14(23-16(29)13(20)8(3)24)17(30)22-10(6-12(26)27)15(28)21-9(18(31)32)4-5-11(19)25/h7-10,13-14,24H,4-6,20H2,1-3H3,(H2,19,25)(H,21,28)(H,22,30)(H,23,29)(H,26,27)(H,31,32)
InChIKeyRUQXTXWIHSFPSP-UHFFFAOYSA-N
XLogP-3.37
TPSA251.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 5-3.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 175735156
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 19940563
5-amino-2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18478351
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 19941841
5-amino-2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 19941878
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 19941898
5-amino-2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18232276
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 19941730
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18747172
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18301997
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18747158
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 19940383

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid (CID 19941721) is 5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid is CC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid?
The InChIKey is RUQXTXWIHSFPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O9/c1-7(2)14(23-16(29)13(20)8(3)24)17(30)22-10(6-12(26)27)15(28)21-9(18(31)32)4-5-11(19)25/h7-10,13-14,24H,4-6,20H2,1-3H3,(H2,19,25)(H,21,28)(H,22,30)(H,23,29)(H,26,27)(H,31,32).
What are the key properties of 5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 461.47 g/mol, XLogP of -3.37, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19941721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).